NCID-ZINC05731922

MMsINC code: MMs02491204

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₅
• SMILES: O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCC)=CC=3)C(NC(=O)C)CCc2cc1OC
• InChI: InChI=1/C25H32N2O5/c1-6-7-12-26-20-11-9-17-18(14-21(20)29)19(27-15(2)28)10-8-16-13-22(30-3)24(31-4)25(32-5)23(16)17/h9,11,13-14,19H,6-8,10,12H2,1-5H3,(H,26,29)(H,27,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=171.049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.54 g/mol
• logS: -4.96867
• SlogP: 3.32937
• Reactive groups: 1

Topological Properties

• Globularity: 0.119516
• Sterimol/B1: 4.2405
• Sterimol/B2: 5.10061
• Sterimol/B3: 5.22845
• Sterimol/B4: 8.95691
• Sterimol/L: 19.3394

Surface and Volume Properties

• Accessible surface: 739.751
• Positive charged surface: 577.084
• Negative charged surface: 162.667
• Volume: 430.25
• Hydrophobic surface: 612.782
• Hydrophilic surface: 126.969

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1